dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H24N2O5 — CID 168632766

IUPACdimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(C(C)(C)C)cc3c2)COC1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)16-9-12-8-13(6-7-15(12)21-16)22-11-27-10-14(18(23)25-4)17(22)19(24)26-5/h6-9,21H,10-11H2,1-5H3
InChIKeyHMMJMCHCPODGPL-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.86
Rot. Bonds3

About dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632766) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632766
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namedimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(C(C)(C)C)cc3c2)COC1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)16-9-12-8-13(6-7-15(12)21-16)22-11-27-10-14(18(23)25-4)17(22)19(24)26-5/h6-9,21H,10-11H2,1-5H3
InChIKeyHMMJMCHCPODGPL-UHFFFAOYSA-N
XLogP2.86
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-methyl-2-oxo-1H-quinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634020
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(1H-indol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635297
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635012
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634019
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632337
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635201
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632766) is dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]c(C(C)(C)C)cc3c2)COC1.
What is the InChIKey of dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HMMJMCHCPODGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)16-9-12-8-13(6-7-15(12)21-16)22-11-27-10-14(18(23)25-4)17(22)19(24)26-5/h6-9,21H,10-11H2,1-5H3.
What are the key properties of dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).